9910767
  -OEChem-05302104292D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1350   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.3829    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7628    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    3.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    3.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    3.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 39  1  0  0  0  0
 12  4  1  6  0  0  0
  4 40  1  0  0  0  0
 13  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 16  1  0  0  0  0
  6 47  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  1  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9910767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14?,16-,18-,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLIKSSGEMUFQOK-RGHIGTIISA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
434.12129689

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.12129689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  5
17  22  8
17  24  8
18  26  3
15  2  5
20  21  8
20  22  8
21  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
11  3  5
30  31  8
12  4  6
13  5  6

$$$$
